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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:19 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030355

Secondary Accession Numbers

HMDB30355

Metabolite Identification

Common Name

(+)-O-Methylarmepavine

Description

(+)-O-Methylarmepavine, also known as CSH-068, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review a small amount of articles have been published on (+)-O-Methylarmepavine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030355
     RDKit          3D
(+)-O-Methylarmepavine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.0102    3.3897    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    2.5457    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    1.4500    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    0.6892   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.4157   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.7877    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.9612   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -1.6678   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.6560   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.6689   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.6222   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.9785   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    3.4156   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.2338    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    2.1100    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    1.7352    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.1366    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.0405   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -2.5079   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -3.1020   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -2.9133   -1.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -4.0771   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.0158    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    1.0940    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    4.3140    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    2.8216    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    3.6945    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.9905   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.9755   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.4083    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.7310   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -1.2571   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.0663   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1370   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    4.5089   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.9742   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    2.6383    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.9788    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    1.2826    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.4610    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.9455    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.6460   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.5749   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -4.1688   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -4.9674   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -4.1598   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -4.2204   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.2322    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.6900    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv0541 05061305112D          

 24 26  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030355

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3

> <INCHI_KEY>
LZJWNVLTWYMMDJ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1024615314075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.5544186846666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.35948140815216

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
96.33769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030355
     RDKit          3D
(+)-O-Methylarmepavine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.0102    3.3897    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    2.5457    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    1.4500    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    0.6892   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.4157   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.7877    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.9612   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -1.6678   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.6560   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.6689   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.6222   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.9785   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    3.4156   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.2338    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    2.1100    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    1.7352    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.1366    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.0405   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -2.5079   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -3.1020   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -2.9133   -1.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -4.0771   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.0158    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    1.0940    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    4.3140    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    2.8216    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    3.6945    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.9905   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.9755   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.4083    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.7310   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -1.2571   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.0663   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1370   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    4.5089   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.9742   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    2.6383    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.9788    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    1.2826    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.4610    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.9455    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.6460   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.5749   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -4.1688   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -4.9674   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -4.1598   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -4.2204   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.2322    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.6900    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   16                                                       
CONECT    8    6   16                                                       
CONECT    9   10   15                                                       
CONECT   10    9   21                                                       
CONECT   11   14   18                                                       
CONECT   12   15   19                                                       
CONECT   13   17   20                                                       
CONECT   14    5    6   11                                                  
CONECT   15    9   12   17                                                  
CONECT   16    7    8   22                                                  
CONECT   17   13   15   18                                                  
CONECT   18   11   17   21                                                  
CONECT   19   12   20   23                                                  
CONECT   20   13   19   24                                                  
CONECT   21    1   10   18                                                  
CONECT   22    2   16                                                       
CONECT   23    3   19                                                       
CONECT   24    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030355
HETATM    1  C1  UNL     1       4.010   3.390   2.211  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.277   2.546   1.121  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.502   1.450   0.799  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.862   0.689  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.104  -0.416  -0.647  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.990  -0.788   0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.169  -1.961  -0.264  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.051  -1.668  -1.255  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.880  -0.656  -0.745  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.607   0.669  -0.743  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.502   1.622  -0.241  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.161   2.978  -0.268  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.079   3.416  -0.795  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.710   1.234   0.275  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.640   2.110   0.786  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.875   1.735   1.317  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.001  -0.137   0.277  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.110  -1.041  -0.219  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.457  -2.508  -0.231  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.892  -3.102  -1.508  1.00  0.00           C  
HETATM   21  N1  UNL     1      -0.512  -2.913  -1.632  1.00  0.00           N  
HETATM   22  C18 UNL     1       0.262  -4.077  -1.334  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.653  -0.016   1.159  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.398   1.094   1.524  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.602   4.314   2.115  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.283   2.822   3.140  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.948   3.694   2.271  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.738   0.991  -0.856  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.439  -0.976  -1.524  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.672  -2.408   0.624  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.847  -2.731  -0.683  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.576  -1.257  -2.153  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.315   1.066  -1.135  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.937   3.137  -0.175  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.094   4.509  -0.943  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.142   2.974  -1.831  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.385   2.638   1.707  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.832   0.979   2.103  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.469   1.283   0.478  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.963  -0.461   0.686  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.051  -2.946   0.678  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.552  -2.646  -0.251  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.414  -2.575  -2.344  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.182  -4.169  -1.527  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.356  -4.967  -1.652  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.181  -4.160  -1.972  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.512  -4.220  -0.282  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.793  -0.232   1.783  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.116   1.690   2.385  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8   30   31
CONECT    8    9   21   32
CONECT    9   10   10   18
CONECT   10   11   33
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15   17
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18   18   40
CONECT   18   19
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22
CONECT   22   45   46   47
CONECT   23   24   24   48
CONECT   24   49
END

HMDB0030355
     RDKit          3D
(+)-O-Methylarmepavine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.0102    3.3897    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    2.5457    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    1.4500    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    0.6892   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.4157   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.7877    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.9612   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -1.6678   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.6560   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.6689   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.6222   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.9785   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    3.4156   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.2338    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    2.1100    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    1.7352    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.1366    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.0405   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -2.5079   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -3.1020   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -2.9133   -1.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -4.0771   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.0158    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    1.0940    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    4.3140    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    2.8216    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    3.6945    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    0.9905   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.9755   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.4083    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.7310   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -1.2571   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.0663   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.1370   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    4.5089   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.9742   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    2.6383    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.9788    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    1.2826    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.4610    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.9455    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -2.6460   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.5749   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -4.1688   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -4.9674   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -4.1598   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -4.2204   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.2322    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.6900    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
712-Oo'-dimethyl-N-methylcoclaurine	HMDB
CSH-068	HMDB
CSH 068	HMDB
O-Methylarmepavine	HMDB

Chemical Formula

C₂₀H₂₅NO₃

Average Molecular Weight

327.4174

Monoisotopic Molecular Weight

327.183443671

IUPAC Name

6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

CAS Registry Number

3423-02-7

SMILES

COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3

InChI Key

LZJWNVLTWYMMDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030355)
Cell membrane (HMDB: HMDB0030355)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030355)

Source

Endogenous

Endogenous (HMDB: HMDB0030355)

Plant

Plant (HMDB: HMDB0030355)

Exogenous

Food

Food (HMDB: HMDB0030355)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030355)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	60 - 62 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.34 m³·mol⁻¹	ChemAxon
Polarizability	37.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.892	31661259
DarkChem	[M-H]-	180.091	31661259
DeepCCS	[M-2H]-	213.489	30932474
DeepCCS	[M+Na]+	189.277	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.67 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8529 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1547.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	562.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	430.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1038.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	437.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1323.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-O-Methylarmepavine	COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	3653.9	Standard polar	33892256
(+)-O-Methylarmepavine	COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	2633.8	Standard non polar	33892256
(+)-O-Methylarmepavine	COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	2582.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-O-Methylarmepavine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-1890000000-4dc3427b61be39f0baa8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-O-Methylarmepavine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-O-Methylarmepavine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 10V, Positive-QTOF	splash10-004i-0029000000-b997c3663e9aef270e64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 20V, Positive-QTOF	splash10-0a6s-0493000000-ed844b0765d5df5dc3fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 40V, Positive-QTOF	splash10-05rr-1950000000-c06d32ccee9ddb433728	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 10V, Negative-QTOF	splash10-004i-0009000000-bd5a60a8a3739fdff55c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 20V, Negative-QTOF	splash10-01t9-0039000000-a8c4a8ccd1b1966aa138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 40V, Negative-QTOF	splash10-0fsl-0090000000-64a457d59c6661d8f21e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 10V, Positive-QTOF	splash10-004i-0009000000-7c2c0530199b9a194cda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 20V, Positive-QTOF	splash10-00fr-2496000000-316666c7ddc6b4a33264	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 40V, Positive-QTOF	splash10-056u-6981000000-bc0bc12ff317d1c6069c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 10V, Negative-QTOF	splash10-004i-0009000000-c190b500bc564229fe0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 20V, Negative-QTOF	splash10-004i-0079000000-3bd4d4b0ee7abaa7d1bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-O-Methylarmepavine 40V, Negative-QTOF	splash10-00di-0479000000-965b7a43ac9f1f1205c8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002200

KNApSAcK ID

C00034987

Chemspider ID

227919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259676

PDB ID

Not Available

ChEBI ID

545154

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (+)-O-Methylarmepavine (HMDB0030355)

MOL for HMDB0030355 ((+)-O-Methylarmepavine)

3D MOL for HMDB0030355 ((+)-O-Methylarmepavine)

3D SDF for HMDB0030355 ((+)-O-Methylarmepavine)

3D-SDF for HMDB0030355 ((+)-O-Methylarmepavine)

PDB for HMDB0030355 ((+)-O-Methylarmepavine)

3D PDB for HMDB0030355 ((+)-O-Methylarmepavine)

SMILES for HMDB0030355 ((+)-O-Methylarmepavine)

INCHI for HMDB0030355 ((+)-O-Methylarmepavine)

Structure for HMDB0030355 ((+)-O-Methylarmepavine)

3D Structure for HMDB0030355 ((+)-O-Methylarmepavine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra